Try beta.chemspider
- 4 of 4 defined stereocentres
(2S,3R,4R)-2-(Hydroxymethyl)-4-methyl-4-[(5R)-2,2,3,3,8,8,9,9-octamethyl-4,7-dioxa-3,8-disiladecan-5-yl]-3-vinylcyclohexanone
O=C1CC[C@@]([C@@H](O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C)([C@H](\C=C)[C@H]1CO)C
InChI=1S/C24H48O4Si2/c1-13-19-18(16-25)20(26)14-15-24(19,8)21(28-30(11,12)23(5,6)7)17-27-29(9,10)22(2,3)4/h13,18-19,21,25H,1,14-17H2,2-12H3/t18-,19-,21+,24-/m1/s1
MCMIEVULSWWPKJ-PDSFRDGWSA-N
CSID:9256126, http://www.chemspider.com/Chemical-Structure.9256126.html (accessed 20:33, Jul 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.86 (Adapted Stein & Brown method) Melting Pt (deg C): 167.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-010 (Modified Grain method) Subcooled liquid VP: 1.4E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.005789 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.953E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -7.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1438 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6908 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0296 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7966 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.87E-006 Pa (1.4E-008 mm Hg) Log Koa (Koawin est ): 13.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61 Octanol/air (Koa) model: 22.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7194 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.552 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.874E+004 Log Koc: 4.948 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.599 (BCF = 3.975e+004) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 2.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.195E+005 hours (2.581E+004 days) Half-Life from Model Lake : 6.758E+006 hours (2.816E+005 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00985 2.73 1000 Water 0.841 4.32e+003 1000 Soil 43 8.64e+003 1000 Sediment 56.1 3.89e+004 0 Persistence Time: 1.09e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight